GUANOSINE-2',3'-O-METHYLIDENEPHOSPHONATE
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Identification
- Generic Name
- GUANOSINE-2',3'-O-METHYLIDENEPHOSPHONATE
- DrugBank Accession Number
- DB04757
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 375.2313
Monoisotopic: 375.057998961 - Chemical Formula
- C11H14N5O8P
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UPurine nucleoside phosphorylase Not Available Humans - Absorption
Not Available
- Volume of distribution
Not Available
- Protein binding
Not Available
- Metabolism
- Not Available
- Route of elimination
Not Available
- Half-life
Not Available
- Clearance
Not Available
- Adverse Effects
- Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.
- Toxicity
Not Available
- Pathways
- Not Available
- Pharmacogenomic Effects/ADRs
- Not Available
Interactions
- Drug Interactions
- This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.Not Available
- Food Interactions
- Not Available
Categories
- Drug Categories
- Not Available
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as purine nucleosides. These are compounds comprising a purine base attached to a ribosyl or deoxyribosyl moiety.
- Kingdom
- Organic compounds
- Super Class
- Nucleosides, nucleotides, and analogues
- Class
- Purine nucleosides
- Sub Class
- Not Available
- Direct Parent
- Purine nucleosides
- Alternative Parents
- 6-oxopurines / Hypoxanthines / Pyrimidones / Aminopyrimidines and derivatives / Monosaccharides / N-substituted imidazoles / Vinylogous amides / Tetrahydrofurans / 1,3-dioxolanes / Heteroaromatic compounds show 9 more
- Substituents
- 6-oxopurine / Alcohol / Amine / Aminopyrimidine / Aromatic heteropolycyclic compound / Azacycle / Azole / Heteroaromatic compound / Hydrocarbon derivative / Hypoxanthine show 24 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- GKAPYWCOOQBBHV-KXSYMAMXSA-N
- InChI
- InChI=1S/C11H14N5O8P/c12-10-14-7-4(8(18)15-10)13-2-16(7)9-6-5(3(1-17)22-9)23-11(24-6)25(19,20)21/h2-3,5-6,9,11,17H,1H2,(H2,19,20,21)(H3,12,14,15,18)/t3-,5-,6-,9-,11+/m1/s1
- IUPAC Name
- [(2S,3aR,4R,6R,6aR)-4-(2-amino-6-oxo-6,9-dihydro-3H-purin-9-yl)-6-(hydroxymethyl)-tetrahydro-2H-furo[3,4-d][1,3]dioxol-2-yl]phosphonic acid
- SMILES
- NC1=NC(=O)C2=C(N1)N(C=N2)[C@@H]1O[C@H](CO)[C@H]2O[C@@H](O[C@@H]12)P(O)(O)=O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 5327014
- PubChem Substance
- 46505178
- ChemSpider
- 4484282
- ZINC
- ZINC000012504496
- PDBe Ligand
- P2G
- PDB Entries
- 2ai3 / 4guk
Clinical Trials
Pharmacoeconomics
- Manufacturers
- Not Available
- Packagers
- Not Available
- Dosage Forms
- Not Available
- Prices
- Not Available
- Patents
- Not Available
Properties
- State
- Solid
- Experimental Properties
- Not Available
- Predicted Properties
Property Value Source Water Solubility 3.53 mg/mL ALOGPS logP -1.8 ALOGPS logP -1.8 Chemaxon logS -2 ALOGPS pKa (Strongest Acidic) -0.2 Chemaxon pKa (Strongest Basic) 7.43 Chemaxon Physiological Charge -2 Chemaxon Hydrogen Acceptor Count 12 Chemaxon Hydrogen Donor Count 5 Chemaxon Polar Surface Area 190.75 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 77.51 m3·mol-1 Chemaxon Polarizability 31.87 Å3 Chemaxon Number of Rings 4 Chemaxon Bioavailability 1 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.6449 Blood Brain Barrier + 0.9375 Caco-2 permeable - 0.7418 P-glycoprotein substrate Non-substrate 0.778 P-glycoprotein inhibitor I Non-inhibitor 0.9709 P-glycoprotein inhibitor II Non-inhibitor 0.9875 Renal organic cation transporter Non-inhibitor 0.9563 CYP450 2C9 substrate Non-substrate 0.8506 CYP450 2D6 substrate Non-substrate 0.8353 CYP450 3A4 substrate Non-substrate 0.6306 CYP450 1A2 substrate Non-inhibitor 0.8634 CYP450 2C9 inhibitor Non-inhibitor 0.9054 CYP450 2D6 inhibitor Non-inhibitor 0.8965 CYP450 2C19 inhibitor Non-inhibitor 0.9057 CYP450 3A4 inhibitor Non-inhibitor 0.9273 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9859 Ames test Non AMES toxic 0.7131 Carcinogenicity Non-carcinogens 0.8305 Biodegradation Not ready biodegradable 0.8927 Rat acute toxicity 2.4982 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9811 hERG inhibition (predictor II) Non-inhibitor 0.935
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-004i-0009000000-a6a4b05f9873507d7393 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-00di-0009000000-b1ef063597967f646995 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-004i-0109000000-7de2978d93f761b15afc Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-08n9-4009000000-4e0951fef09485a992aa Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0ue9-0819000000-4fb39456ac87b3f3e66c Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-03di-9704000000-6c48e16bbad53a4eddc8 Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 171.01668 predictedDeepCCS 1.0 (2019) [M+H]+ 173.41225 predictedDeepCCS 1.0 (2019) [M+Na]+ 179.32477 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsPurine nucleoside phosphorylase
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Purine-nucleoside phosphorylase activity
- Specific Function
- The purine nucleoside phosphorylases catalyze the phosphorolytic breakdown of the N-glycosidic bond in the beta-(deoxy)ribonucleoside molecules, with the formation of the corresponding free purine ...
- Gene Name
- PNP
- Uniprot ID
- P00491
- Uniprot Name
- Purine nucleoside phosphorylase
- Molecular Weight
- 32117.69 Da
References
- Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [Article]
Drug created at September 11, 2007 17:49 / Updated at June 12, 2020 16:52